3-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 606914
• 分子式: C14H13F3N6O
• 平均质量: 338.2878296
• 单一同位素质量: 338.11029373
• SMILES: c12c(onc2C)ncnc1NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNc2ncnc3c2c(C)no3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N6O/c1-7-5-9(14(15,16)17)22-10(21-7)3-4-18-12-11-8(2)23-24-13(11)20-6-19-12/h5-6H,3-4H2,1-2H3,(H,18,19,20)
• InChIKey: IPNMJCBADSFTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.315704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1731207
• LogD (pH = 7.4): 2.1782193
• Log P: 2.178285
• 摩尔折射率: 81.2236 cm^3
• 极化性: 28.750595 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.81
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5